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Program LD1 v.4.0 starts ...
Today is 7May2008 at 10:47: 7
Parallel version (MPI)
Number of processors in use: 1
--------------------------- All-electron run ----------------------------
U
dirac relativistic calculation
atomic number is 92.00
dft =PBE lsd =0 sic =1 latt =0 beta=0.20 tr2=1.0E-14
mesh =2093 r(mesh) = 499.80170 xmin = -6.00 dx = 0.00800
1 Ry = 13.60569193 eV, c = 137.03599966
n l j nl e(Ry) e(Ha) e(eV)
Spin orbit split results
1 0 0.5 1S 1( 2.00) -8579.6600 -4289.8300 -116732.2108
2 0 0.5 2S 1( 2.00) -1602.7000 -801.3500 -21805.8419
2 1 0.5 2P 1( 2.00) -1551.8399 -775.9199 -21113.8554
2 1 1.5 2P 1( 4.00) -1266.6377 -633.3189 -17233.4829
3 0 0.5 3S 1( 2.00) -405.8384 -202.9192 -5521.7129
3 1 0.5 3P 1( 2.00) -380.5212 -190.2606 -5177.2548
3 1 1.5 3P 1( 4.00) -315.1174 -157.5587 -4287.3901
4 0 0.5 4S 1( 2.00) -104.2786 -52.1393 -1418.7825
4 1 0.5 4P 1( 2.00) -92.6621 -46.3310 -1260.7317
4 1 1.5 4P 1( 4.00) -75.5671 -37.7836 -1028.1430
3 2 1.5 3D 1( 4.00) -275.8488 -137.9244 -3753.1136
3 2 2.5 3D 1( 6.00) -262.4248 -131.2124 -3570.4709
5 0 0.5 5S 1( 2.00) -23.6663 -11.8331 -321.9957
5 1 0.5 5P 1( 2.00) -19.1187 -9.5594 -260.1232
5 1 1.5 5P 1( 4.00) -15.0306 -7.5153 -204.5021
4 2 1.5 4D 1( 4.00) -57.1929 -28.5965 -778.1492
4 2 2.5 4D 1( 6.00) -54.0229 -27.0114 -735.0188
6 0 0.5 6S 1( 2.00) -3.9275 -1.9637 -53.4361
6 1 0.5 6P 1( 2.00) -2.5853 -1.2926 -35.1743
6 1 1.5 6P 1( 4.00) -1.8851 -0.9425 -25.6477
5 2 1.5 5D 1( 4.00) -8.3717 -4.1858 -113.9025
5 2 2.5 5D 1( 6.00) -7.7547 -3.8774 -105.5085
4 3 2.5 4F 1( 6.00) -30.0543 -15.0272 -408.9097
4 3 3.5 4F 1( 8.00) -29.2067 -14.6033 -397.3772
5 3 2.5 5F 1( 3.00) -0.7786 -0.3893 -10.5929
5 3 3.5 5F 1( 0.00) -0.7017 -0.3509 -9.5476
6 2 1.5 6D 1( 1.00) -0.4095 -0.2047 -5.5710
6 2 2.5 6D 1( 0.00) -0.3595 -0.1797 -4.8908
7 0 0.5 7S 1( 2.00) -0.4654 -0.2327 -6.3324
Averaged results
1 0 1S 1( 2.00) -8579.6600 -4289.8300 -116732.2108
2 0 2S 1( 2.00) -1602.7000 -801.3500 -21805.8419
2 1 2P 1( 6.00) -1361.7051 -680.8526 -18526.9404
3 0 3S 1( 2.00) -405.8384 -202.9192 -5521.7129
3 1 3P 1( 6.00) -336.9187 -168.4593 -4584.0116
4 0 4S 1( 2.00) -104.2786 -52.1393 -1418.7825
4 1 4P 1( 6.00) -81.2654 -40.6327 -1105.6725
3 2 3D 1(10.00) -267.7944 -133.8972 -3643.5280
5 0 5S 1( 2.00) -23.6663 -11.8331 -321.9957
5 1 5P 1( 6.00) -16.3933 -8.1967 -223.0424
4 2 4D 1(10.00) -55.2909 -27.6454 -752.2709
6 0 6S 1( 2.00) -3.9275 -1.9637 -53.4361
6 1 6P 1( 6.00) -2.1185 -1.0592 -28.8232
5 2 5D 1(10.00) -8.0015 -4.0008 -108.8661
4 3 4F 1(14.00) -29.5700 -14.7850 -402.3197
5 3 5F 1( 3.00) -0.7347 -0.3673 -9.9956
6 2 6D 1( 1.00) -0.3795 -0.1897 -5.1629
7 0 7S 1( 2.00) -0.4654 -0.2327 -6.3324
eps = 1.5E-17 iter = 67
Etot = -56237.074994 Ry, -28118.537497 Ha, -765144.317431 eV
Ekin = 69011.908798 Ry, 34505.954399 Ha, 938954.770624 eV
Encl = -145180.154640 Ry, -72590.077320 Ha,-1975276.458414 eV
Eh = 20960.413243 Ry, 10480.206622 Ha, 285180.925317 eV
Exc = -1029.242396 Ry, -514.621198 Ha, -14003.554958 eV
SIC information:
Esich= -501.707002 Ry, -250.853501 Ha, -6826.070906 eV
Esicxc= 430.458901 Ry, 215.229450 Ha, 5856.691195 eV
Esictot= -71.248101 Ry, -35.624050 Ha, -969.379711 eV
tot-Exc= -957.994295 Ry, -478.997147 Ha, -13034.175246 eV
int-Exc= -527.535394 Ry, -263.767697 Ha, -7177.484052 eV
int-Eh= 20458.706241 Ry, 10229.353121 Ha, 278354.854411 eV
normalization and overlap integrals
s(1S/1S) = 1.000000 <r> = 0.0136 <r2> = 0.0003 r(max) = 0.0081
s(1S/2S) = 0.001656
s(1S/3S) = 0.000590
s(1S/4S) = 0.000249
s(1S/5S) = 0.000106
s(1S/6S) = 0.000041
s(1S/7S) = 0.000012
s(2S/2S) = 1.000000 <r> = 0.0565 <r2> = 0.0039 r(max) = 0.0485
s(2S/3S) = 0.001127
s(2S/4S) = 0.000350
s(2S/5S) = 0.000099
s(2S/6S) = 0.000018
s(2S/7S) = -0.000001
s(2P/2P) = 1.000000 <r> = 0.0457 <r2> = 0.0026 r(max) = 0.0352
s(2P/3P) = 0.002374
s(2P/4P) = 0.000885
s(2P/5P) = 0.000351
s(2P/6P) = 0.000118
s(2P/2P) = 1.000000 <r> = 0.0559 <r2> = 0.0038 r(max) = 0.0437
s(2P/3P) = 0.001993
s(2P/4P) = 0.000731
s(2P/5P) = 0.000284
s(2P/6P) = 0.000092
s(3S/3S) = 1.000000 <r> = 0.1472 <r2> = 0.0250 r(max) = 0.1373
s(3S/4S) = 0.000778
s(3S/5S) = 0.000213
s(3S/6S) = 0.000008
s(3S/7S) = -0.000022
s(3P/3P) = 1.000000 <r> = 0.1383 <r2> = 0.0224 r(max) = 0.1267
s(3P/4P) = 0.001417
s(3P/5P) = 0.000463
s(3P/6P) = 0.000096
s(3P/3P) = 1.000000 <r> = 0.1567 <r2> = 0.0285 r(max) = 0.1440
s(3P/4P) = 0.001359
s(3P/5P) = 0.000452
s(3P/6P) = 0.000094
s(4S/4S) = 1.000000 <r> = 0.3203 <r2> = 0.1160 r(max) = 0.3055
s(4S/5S) = 0.000590
s(4S/6S) = 0.000113
s(4S/7S) = -0.000059
s(4P/4P) = 1.000000 <r> = 0.3187 <r2> = 0.1158 r(max) = 0.3007
s(4P/5P) = 0.001046
s(4P/6P) = 0.000209
s(4P/4P) = 1.000000 <r> = 0.3552 <r2> = 0.1434 r(max) = 0.3363
s(4P/5P) = 0.001078
s(4P/6P) = 0.000222
s(3D/3D) = 1.000000 <r> = 0.1349 <r2> = 0.0213 r(max) = 0.1115
s(3D/4D) = 0.002819
s(3D/5D) = 0.000932
s(3D/6D) = 0.000171
s(3D/3D) = 1.000000 <r> = 0.1403 <r2> = 0.0230 r(max) = 0.1160
s(3D/4D) = 0.002725
s(3D/5D) = 0.000894
s(3D/6D) = 0.000153
s(5S/5S) = 1.000000 <r> = 0.6690 <r2> = 0.5005 r(max) = 0.6378
s(5S/6S) = 0.000518
s(5S/7S) = -0.000057
s(5P/5P) = 1.000000 <r> = 0.6965 <r2> = 0.5449 r(max) = 0.6533
s(5P/6P) = 0.001005
s(5P/5P) = 1.000000 <r> = 0.7757 <r2> = 0.6756 r(max) = 0.7249
s(5P/6P) = 0.001125
s(4D/4D) = 1.000000 <r> = 0.3518 <r2> = 0.1427 r(max) = 0.3231
s(4D/5D) = 0.002408
s(4D/6D) = 0.000329
s(4D/4D) = 1.000000 <r> = 0.3628 <r2> = 0.1515 r(max) = 0.3336
s(4D/5D) = 0.002402
s(4D/6D) = 0.000304
s(6S/6S) = 1.000000 <r> = 1.4813 <r2> = 2.4533 r(max) = 1.3528
s(6S/7S) = 0.001297
s(6P/6P) = 1.000000 <r> = 1.6612 <r2> = 3.1061 r(max) = 1.4773
s(6P/6P) = 1.000000 <r> = 1.9063 <r2> = 4.1008 r(max) = 1.6790
s(5D/5D) = 1.000000 <r> = 0.8700 <r2> = 0.8601 r(max) = 0.7852
s(5D/6D) = 0.002548
s(5D/5D) = 1.000000 <r> = 0.8983 <r2> = 0.9169 r(max) = 0.8108
s(5D/6D) = 0.002554
s(4F/4F) = 1.000000 <r> = 0.3511 <r2> = 0.1443 r(max) = 0.2843
s(4F/5F) = 0.005704
s(4F/4F) = 1.000000 <r> = 0.3565 <r2> = 0.1486 r(max) = 0.2889
s(4F/5F) = 0.005645
s(5F/5F) = 1.000000 <r> = 1.4481 <r2> = 2.5980 r(max) = 1.0557
s(5F/5F) = 1.000000 <r> = 1.4961 <r2> = 2.7901 r(max) = 1.0814
s(6D/6D) = 1.000000 <r> = 3.1700 <r2> = 11.9754 r(max) = 2.3684
s(6D/6D) = 1.000000 <r> = 3.3928 <r2> = 13.7713 r(max) = 2.5048
s(7S/7S) = 1.000000 <r> = 4.1294 <r2> = 19.3419 r(max) = 3.5051
------------------------ End of All-electron run ------------------------
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